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	hartrees
Energy at 0K	-33.268321
Energy at 298.15K	-33.272256
HF Energy	-33.268321
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3870	3870	57.95
2	A'	3242	3242	11.76
3	A'	3109	3109	14.78
4	A'	1716	1716	3.28
5	A'	1462	1462	19.84
6	A'	1367	1367	94.68
7	A'	1196	1196	13.48
8	A'	973	973	119.29
9	A'	536	536	6.70
10	A"	977	977	46.46
11	A"	805	805	3.62
12	A"	431	431	157.59

Atom	x (Å)	y (Å)
C1	1.141	-0.031
N2	0.000	0.538
O3	-1.036	-0.403
H4	1.261	-1.118
H5	2.010	0.622
H6	-1.829	0.148

	C1	N2	O3	H4	H5	H6
C1		1.2752	2.2089	1.0930	1.0870	2.9753
N2	1.2752		1.3997	2.0808	2.0119	1.8696
O3	2.2089	1.3997		2.4054	3.2141	0.9656
H4	1.0930	2.0808	2.4054		1.8942	3.3387
H5	1.0870	2.0119	3.2141	1.8942		3.8678
H6	2.9753	1.8696	0.9656	3.3387	3.8678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	111.255	N2	C1	H4	122.773
N2	C1	H5	116.566	N2	O3	H6	102.912
H4	C1	H5	120.661

All results from a given calculation for CH₂NOH (formaldoxime)

using model chemistry: wB97X-D/CEP-121G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.364
2	N	0.066
3	O	-0.511
4	H	0.180
5	H	0.198
6	H	0.431

	x	y	z	Total
	0.221	-0.025	0.000	0.223
CHELPG
AIM
ESP

	x	y	z
x	5.533	-0.183	0.000
y	-0.183	3.132	0.000
z	0.000	0.000	1.999

<r²>	35.007
(<r²>)^1/2	5.917

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: wB97X-D/CEP-121G*

States and conformations

All results from a given calculation for CH₂NOH (formaldoxime)